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Ligand ID | 9AU |
InChI | InChI=1S/C24H30O3/c1-17(2)9-7-10-18(3)11-8-12-19(4)15-16-21-23(25)20-13-5-6-14-22(20)27-24(21)26/h5-6,9,11,13-15,25H,7-8,10,12,16H2,1-4H3/b18-11+,19-15+ |
InChIKey | NJJDBBUWWOAOLD-CFBAGHHKSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | CC(=CCCC(=CCCC(=CCC1=C(c2ccccc2OC1=O)O)C)C)C | CACTVS 3.385 | CC(C)=CCCC(C)=CCCC(C)=CCC1=C(O)c2ccccc2OC1=O | CACTVS 3.385 | CC(C)=CCCC(/C)=C/CCC(/C)=C/CC1=C(O)c2ccccc2OC1=O | OpenEye OEToolkits 2.0.6 | CC(=CCC/C(=C/CC/C(=C/CC1=C(c2ccccc2OC1=O)O)/C)/C)C |
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Formula | C24 H30 O3 |
Name | 4-oxidanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]chromen-2-one |
ChEMBL | CHEMBL268393 |
DrugBank | |
ZINC | ZINC000005158566
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PDB chain | 6myq Chain C Residue 202
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